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UK funding (£6,800.00): Adaptive QM/MM simulations Ukri1 Oct 2011 UK Research and Innovation, United Kingdom
Overview
Text
Adaptive QM/MM simulations
| Abstract | Increasing the size and complexity of atomistic systems in molecular simulations is the driving force behind development of multi-scale techniques which describe different regions of the system at different levels of theory, e.g. using quantum mechanics (QM) where high accuracy is necessary and Molecular Mechanics (MM) where such a lower level of description is adequate, but taking advantage of the high speed of MM models is essential due to the overall size of the system. Chemical processes such as reactant transport, diffusion, membrane transport, ionic conductance, corrosive fracture of materials or solvated chemical reactions, when modelled using such a QM/MM approach all require reassignment of the QM and MM regions during the course of the simulation. There is a unique opportunity to bring together three participants, each of whom are in possession of an essential component, to implement and widely disseminate a novel software tool. |
| Category | Research Grant |
| Reference | EP/J01298X/1 |
| Status | Closed |
| Funded period start | 01/10/2011 |
| Funded period end | 30/06/2012 |
| Funded value | £6,800.00 |
| Source | https://gtr.ukri.org/projects?ref=EP%2FJ01298X%2F1 |
Participating Organisations
| University of Cambridge |
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